Entering Link 1 = C:\G09W\l1.exe PID= 3920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Mar-2010 ****************************************** %chk=D:\Mod2\BCl3\aaabcl3vib.chk ----------------------------------------------------- # freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- BCl3 Vibrations --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.86624 0. Cl 1.61621 -0.93312 0. Cl -1.61621 -0.93312 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.866236 0.000000 3 Cl 1.866236 3.232416 0.000000 4 Cl 1.866236 3.232416 3.232416 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663774 2.7663774 1.3831887 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.8383868196 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=917337. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -69.4392812104 A.U. after 9 cycles Convg = 0.4961D-08 -V/T = 2.7049 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 17 NOA= 13 NOB= 13 NVA= 4 NVB= 4 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 4 Len= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=812669. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 5.78D-16 1.11D-08 XBig12= 3.65D+01 4.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.78D-16 1.11D-08 XBig12= 2.88D-01 2.61D-01. 9 vectors produced by pass 2 Test12= 5.78D-16 1.11D-08 XBig12= 3.43D-04 9.33D-03. 8 vectors produced by pass 3 Test12= 5.78D-16 1.11D-08 XBig12= 4.86D-07 3.77D-04. 5 vectors produced by pass 4 Test12= 5.78D-16 1.11D-08 XBig12= 1.85D-10 6.88D-06. 1 vectors produced by pass 5 Test12= 5.78D-16 1.11D-08 XBig12= 7.78D-14 2.22D-07. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 22.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87184 -0.90299 -0.86218 -0.86218 -0.53753 Alpha occ. eigenvalues -- -0.46278 -0.46278 -0.41956 -0.36775 -0.36775 Alpha occ. eigenvalues -- -0.36549 -0.36549 -0.34594 Alpha virt. eigenvalues -- -0.09837 -0.00687 0.11494 0.11494 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.87184 -0.90299 -0.86218 -0.86218 -0.53753 1 1 B 1S 0.98892 -0.11123 0.00000 0.00000 -0.18546 2 2S 0.04344 0.22140 0.00000 0.00000 0.49474 3 2PX 0.00000 0.00000 0.14332 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.14332 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00626 0.48159 0.00000 0.76200 -0.31915 7 2PX 0.00000 0.00000 0.00649 0.00000 0.00000 8 2PY 0.00602 -0.09969 0.00000 -0.11442 -0.33875 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 3 Cl 1S -0.00626 0.48159 0.65991 -0.38100 -0.31915 11 2PX 0.00521 -0.08633 -0.08419 0.05236 -0.29337 12 2PY -0.00301 0.04984 0.05236 -0.02374 0.16938 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 4 Cl 1S -0.00626 0.48159 -0.65991 -0.38100 -0.31915 15 2PX -0.00521 0.08633 -0.08419 -0.05236 0.29337 16 2PY -0.00301 0.04984 -0.05236 -0.02374 0.16938 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (E')--O (E')--O Eigenvalues -- -0.46278 -0.46278 -0.41956 -0.36775 -0.36775 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.37145 0.00000 0.00000 -0.05479 0.00000 4 2PY 0.00000 -0.37145 0.00000 0.00000 -0.05479 5 2PZ 0.00000 0.00000 0.35240 0.00000 0.00000 6 2 Cl 1S 0.00000 0.27841 0.00000 0.00000 0.02644 7 2PX 0.26537 0.00000 0.00000 0.74686 0.00000 8 2PY 0.00000 0.56647 0.00000 0.00000 0.35148 9 2PZ 0.00000 0.00000 0.48295 0.00000 0.00000 10 3 Cl 1S -0.24111 -0.13921 0.00000 0.02290 -0.01322 11 2PX -0.35851 -0.36019 0.00000 0.45032 0.17120 12 2PY 0.36019 -0.05741 0.00000 0.17120 0.64801 13 2PZ 0.00000 0.00000 0.48295 0.00000 0.00000 14 4 Cl 1S 0.24111 -0.13921 0.00000 -0.02290 -0.01322 15 2PX -0.35851 0.36019 0.00000 0.45032 -0.17120 16 2PY -0.36019 -0.05741 0.00000 -0.17120 0.64801 17 2PZ 0.00000 0.00000 0.48295 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A2')--O (A2")--V (A1')--V Eigenvalues -- -0.36549 -0.36549 -0.34594 -0.09837 -0.00687 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.27349 2 2S 0.00000 0.00000 0.00000 0.00000 1.28181 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.97566 0.00000 6 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26796 7 2PX 0.00000 0.00000 0.59496 0.00000 0.00000 8 2PY 0.00000 0.00000 0.00000 0.00000 0.57111 9 2PZ 0.82161 0.00000 0.00000 -0.34171 0.00000 10 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26796 11 2PX 0.00000 0.00000 -0.29748 0.00000 0.49460 12 2PY 0.00000 0.00000 -0.51525 0.00000 -0.28555 13 2PZ -0.41081 0.71154 0.00000 -0.34171 0.00000 14 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26796 15 2PX 0.00000 0.00000 -0.29748 0.00000 -0.49460 16 2PY 0.00000 0.00000 0.51525 0.00000 -0.28555 17 2PZ -0.41081 -0.71154 0.00000 -0.34171 0.00000 16 17 (E')--V (E')--V Eigenvalues -- 0.11494 0.11494 1 1 B 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 2PX 0.00000 1.14544 4 2PY 1.14544 0.00000 5 2PZ 0.00000 0.00000 6 2 Cl 1S -0.38877 0.00000 7 2PX 0.00000 -0.21216 8 2PY 0.65485 0.00000 9 2PZ 0.00000 0.00000 10 3 Cl 1S 0.19438 -0.33668 11 2PX -0.37543 0.43810 12 2PY 0.00459 -0.37543 13 2PZ 0.00000 0.00000 14 4 Cl 1S 0.19438 0.33668 15 2PX 0.37543 0.43810 16 2PY 0.00459 0.37543 17 2PZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04946 2 2S -0.14684 0.59135 3 2PX 0.00000 0.00000 0.32304 4 2PY 0.00000 0.00000 0.00000 0.32304 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24837 6 2 Cl 1S -0.00115 -0.10309 0.00000 0.00869 0.00000 7 2PX 0.00000 0.00000 0.11716 0.00000 0.00000 8 2PY 0.15974 -0.37881 0.00000 -0.49215 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.34038 10 3 Cl 1S -0.00115 -0.10309 0.00752 -0.00434 0.00000 11 2PX 0.13834 -0.32806 -0.33982 0.26384 0.00000 12 2PY -0.07987 0.18941 0.26384 -0.03517 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.34038 14 4 Cl 1S -0.00115 -0.10309 -0.00752 -0.00434 0.00000 15 2PX -0.13834 0.32806 -0.33982 -0.26384 0.00000 16 2PY -0.07987 0.18941 -0.26384 -0.03517 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.34038 6 7 8 9 10 6 2 Cl 1S 1.98538 7 2PX 0.00000 1.96447 8 2PY 0.27977 0.00000 1.16449 9 2PZ 0.00000 0.00000 0.00000 1.81658 10 3 Cl 1S 0.00880 -0.08520 0.04032 0.00000 1.98538 11 2PX -0.00768 0.12731 -0.08367 0.00000 0.24229 12 2PY -0.09394 -0.16554 0.27119 0.00000 -0.13989 13 2PZ 0.00000 0.00000 0.00000 -0.20856 0.00000 14 4 Cl 1S 0.00880 0.08520 0.04032 0.00000 0.00880 15 2PX 0.00768 0.12731 0.08367 0.00000 -0.07751 16 2PY -0.09394 0.16554 0.27119 0.00000 0.05362 17 2PZ 0.00000 0.00000 0.00000 -0.20856 0.00000 11 12 13 14 15 11 2PX 1.36448 12 2PY 0.34640 1.76447 13 2PZ 0.00000 0.00000 1.81658 14 4 Cl 1S 0.07751 0.05362 0.00000 1.98538 15 2PX 0.34313 0.04093 0.00000 -0.24229 1.36448 16 2PY -0.04093 0.05537 0.00000 -0.13989 -0.34640 17 2PZ 0.00000 0.00000 -0.20856 0.00000 0.00000 16 17 16 2PY 1.76447 17 2PZ 0.00000 1.81658 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04946 2 2S -0.03955 0.59135 3 2PX 0.00000 0.00000 0.32304 4 2PY 0.00000 0.00000 0.00000 0.32304 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24837 6 2 Cl 1S -0.00002 -0.02381 0.00000 0.00250 0.00000 7 2PX 0.00000 0.00000 0.01821 0.00000 0.00000 8 2PY -0.00770 0.12817 0.00000 0.15625 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.05290 10 3 Cl 1S -0.00002 -0.02381 0.00188 0.00063 0.00000 11 2PX -0.00577 0.09613 0.06771 0.05403 0.00000 12 2PY -0.00192 0.03204 0.05403 -0.00131 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.05290 14 4 Cl 1S -0.00002 -0.02381 0.00188 0.00063 0.00000 15 2PX -0.00577 0.09613 0.06771 0.05403 0.00000 16 2PY -0.00192 0.03204 0.05403 -0.00131 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.05290 6 7 8 9 10 6 2 Cl 1S 1.98538 7 2PX 0.00000 1.96447 8 2PY 0.00000 0.00000 1.16449 9 2PZ 0.00000 0.00000 0.00000 1.81658 10 3 Cl 1S 0.00013 -0.00155 -0.00127 0.00000 1.98538 11 2PX 0.00014 -0.00134 -0.00333 0.00000 0.00000 12 2PY -0.00296 -0.00658 -0.01531 0.00000 0.00000 13 2PZ 0.00000 0.00000 0.00000 -0.00259 0.00000 14 4 Cl 1S 0.00013 -0.00155 -0.00127 0.00000 0.00013 15 2PX 0.00014 -0.00134 -0.00333 0.00000 -0.00282 16 2PY -0.00296 -0.00658 -0.01531 0.00000 0.00000 17 2PZ 0.00000 0.00000 0.00000 -0.00259 0.00000 11 12 13 14 15 11 2PX 1.36448 12 2PY 0.00000 1.76447 13 2PZ 0.00000 0.00000 1.81658 14 4 Cl 1S -0.00282 0.00000 0.00000 1.98538 15 2PX -0.02725 0.00000 0.00000 0.00000 1.36448 16 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 17 2PZ 0.00000 0.00000 -0.00259 0.00000 0.00000 16 17 16 2PY 1.76447 17 2PZ 0.00000 1.81658 Gross orbital populations: 1 1 1 B 1S 1.98676 2 2S 0.86488 3 2PX 0.58848 4 2PY 0.58848 5 2PZ 0.40708 6 2 Cl 1S 1.95867 7 2PX 1.96374 8 2PY 1.40139 9 2PZ 1.86431 10 3 Cl 1S 1.95867 11 2PX 1.54198 12 2PY 1.82315 13 2PZ 1.86431 14 4 Cl 1S 1.95867 15 2PX 1.54198 16 2PY 1.82315 17 2PZ 1.86431 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456167 0.326502 0.326502 0.326502 2 Cl 0.326502 6.930916 -0.034655 -0.034655 3 Cl 0.326502 -0.034655 6.930916 -0.034655 4 Cl 0.326502 -0.034655 -0.034655 6.930916 Mulliken atomic charges: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 1.305234 2 Cl -0.435076 3 Cl -0.435078 4 Cl -0.435078 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305234 2 Cl -0.435076 3 Cl -0.435078 4 Cl -0.435078 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 358.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5990 YY= -45.5990 ZZ= -40.1540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8150 YY= -1.8150 ZZ= 3.6300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9631 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9631 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.1139 YYYY= -421.1139 ZZZZ= -44.3435 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.3713 XXZZ= -77.4799 YYZZ= -77.4799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.383838681964D+01 E-N=-2.535352013422D+02 KE= 4.072844713242D+01 Symmetry A1 KE= 2.895613906121D+01 Symmetry A2 KE= 1.822025083062D+00 Symmetry B1 KE= 6.546700089995D+00 Symmetry B2 KE= 3.403582898151D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.871836 10.584681 2 (A1')--O -0.902994 0.562644 3 (E')--O -0.862179 0.553191 4 (E')--O -0.862179 0.553191 5 (A1')--O -0.537535 1.017864 6 (E')--O -0.462778 0.835732 7 (E')--O -0.462778 0.835732 8 (A2")--O -0.419564 0.790779 9 (E')--O -0.367751 0.923957 10 (E')--O -0.367751 0.923957 11 (E")--O -0.365494 0.911013 12 (E")--O -0.365494 0.911013 13 (A2')--O -0.345937 0.960470 14 (A2")--V -0.098374 1.325652 15 (A1')--V -0.006869 2.089745 16 (E')--V 0.114940 1.815448 17 (E')--V 0.114940 1.815448 Total kinetic energy from orbitals= 4.072844713242D+01 Exact polarizability: 31.889 0.000 31.888 0.000 0.000 5.095 Approx polarizability: 52.717 0.000 52.717 0.000 0.000 5.595 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BCl3 Vibrations Storage needed: 965 in NPA, 1228 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.85191 2 B 1 S Val( 2S) 0.80284 -0.28561 3 B 1 px Val( 2p) 0.51458 -0.06332 4 B 1 py Val( 2p) 0.51458 -0.06332 5 B 1 pz Val( 2p) 0.36555 -0.15708 6 Cl 2 S Val( 3S) 1.94041 -0.80617 7 Cl 2 px Val( 3p) 1.97060 -0.36320 8 Cl 2 py Val( 3p) 1.47832 -0.34947 9 Cl 2 pz Val( 3p) 1.87815 -0.36395 10 Cl 3 S Val( 3S) 1.94041 -0.80617 11 Cl 3 px Val( 3p) 1.60139 -0.35290 12 Cl 3 py Val( 3p) 1.84753 -0.35977 13 Cl 3 pz Val( 3p) 1.87815 -0.36395 14 Cl 4 S Val( 3S) 1.94041 -0.80617 15 Cl 4 px Val( 3p) 1.60139 -0.35290 16 Cl 4 py Val( 3p) 1.84753 -0.35977 17 Cl 4 pz Val( 3p) 1.87815 -0.36395 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.80246 2.00000 2.19754 0.00000 4.19754 Cl 2 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 3 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 4 -0.26749 10.00000 7.26749 0.00000 17.26749 ======================================================================= * Total * 0.00000 32.00000 24.00000 0.00000 56.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.0000% of 2) Valence 24.00000 (100.0000% of 24) Natural Minimal Basis 56.00000 (100.0000% of 56) Natural Rydberg Basis 0.00000 ( 0.0000% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.80)2p( 1.39) Cl 2 [core]3S( 1.94)3p( 5.33) Cl 3 [core]3S( 1.94)3p( 5.33) Cl 4 [core]3S( 1.94)3p( 5.33) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.62576 0.37424 1 4 0 8 2 1 0.04 2(2) 1.90 55.62576 0.37424 1 4 0 8 2 1 0.04 3(1) 1.80 55.50392 0.49608 1 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.000% of 2) Valence Lewis 23.50392 ( 97.933% of 24) ================== ============================ Total Lewis 55.50392 ( 99.114% of 56) ----------------------------------------------------- Valence non-Lewis 0.49608 ( 0.886% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.49608 ( 0.886% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98679) BD ( 1) B 1 -Cl 2 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 70.81%) 0.8415*Cl 2 s( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 2. (1.98679) BD ( 1) B 1 -Cl 3 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 70.81%) 0.8415*Cl 3 s( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 3. (1.98679) BD ( 1) B 1 -Cl 4 ( 29.19%) 0.5402* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 70.81%) 0.8415*Cl 4 s( 10.13%)p 8.87( 89.87%) 0.3182 0.8210 0.4740 0.0000 4. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (0.36555) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99909) LP ( 1)Cl 2 s( 89.87%)p 0.11( 10.13%) 0.9480 0.0000 0.3182 0.0000 7. (1.97060) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.87815) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99909) LP ( 1)Cl 3 s( 89.87%)p 0.11( 10.13%) 0.9480 0.2756 -0.1591 0.0000 10. (1.97060) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 11. (1.87815) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99909) LP ( 1)Cl 4 s( 89.87%)p 0.11( 10.13%) 0.9480 -0.2756 -0.1591 0.0000 13. (1.97060) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 14. (1.87815) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.04351) BD*( 1) B 1 -Cl 2 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 29.19%) -0.5402*Cl 2 s( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 16. (0.04351) BD*( 1) B 1 -Cl 3 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 29.19%) -0.5402*Cl 3 s( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 17. (0.04351) BD*( 1) B 1 -Cl 4 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 29.19%) -0.5402*Cl 4 s( 10.13%)p 8.87( 89.87%) 0.3182 0.8210 0.4740 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Cl 2 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 1. BD ( 1) B 1 -Cl 2 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 7. LP ( 2)Cl 2 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 7. LP ( 2)Cl 2 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 8. LP ( 3)Cl 2 / 5. LP*( 1) B 1 27.36 0.21 0.072 10. LP ( 2)Cl 3 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 10. LP ( 2)Cl 3 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 11. LP ( 3)Cl 3 / 5. LP*( 1) B 1 27.36 0.21 0.072 13. LP ( 2)Cl 4 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 13. LP ( 2)Cl 4 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 14. LP ( 3)Cl 4 / 5. LP*( 1) B 1 27.36 0.21 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.98679 -0.60701 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.98679 -0.60701 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.98679 -0.60701 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.85191 5. LP*( 1) B 1 0.36555 -0.15708 6. LP ( 1)Cl 2 1.99909 -0.74919 7. LP ( 2)Cl 2 1.97060 -0.36320 16(v),17(v) 8. LP ( 3)Cl 2 1.87815 -0.36395 5(v) 9. LP ( 1)Cl 3 1.99909 -0.74919 10. LP ( 2)Cl 3 1.97060 -0.36320 15(v),17(v) 11. LP ( 3)Cl 3 1.87815 -0.36395 5(v) 12. LP ( 1)Cl 4 1.99909 -0.74919 13. LP ( 2)Cl 4 1.97060 -0.36320 15(v),16(v) 14. LP ( 3)Cl 4 1.87815 -0.36395 5(v) 15. BD*( 1) B 1 -Cl 2 0.04351 0.06313 16. BD*( 1) B 1 -Cl 3 0.04351 0.06313 17. BD*( 1) B 1 -Cl 4 0.04351 0.06313 ------------------------------- Total Lewis 55.50392 ( 99.1141%) Valence non-Lewis 0.49608 ( 0.8859%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8938 -0.0058 -0.0021 0.0121 3.5486 3.5486 Low frequencies --- 214.1177 214.1183 377.1632 Diagonal vibrational polarizability: 10.2030120 10.2031488 8.2832794 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 214.1177 214.1183 377.1632 Red. masses -- 31.0036 31.0036 11.7756 Frc consts -- 0.8375 0.8375 0.9869 IR Inten -- 3.9279 3.9280 43.7853 Atom AN X Y Z X Y Z X Y Z 1 5 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.10 3 17 -0.22 0.46 0.00 -0.46 -0.31 0.00 0.00 0.00 -0.10 4 17 -0.22 -0.46 0.00 0.46 -0.31 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 417.0682 938.8745 938.8752 Red. masses -- 34.9689 12.3056 12.3056 Frc consts -- 3.5838 6.3910 6.3910 IR Inten -- 0.0000 258.6823 258.6852 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.97 0.00 2 17 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 3 17 0.50 -0.29 0.00 -0.15 0.08 0.00 0.08 -0.06 0.00 4 17 -0.50 -0.29 0.00 -0.15 -0.08 0.00 -0.08 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 652.38431 652.384311304.76862 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13277 0.13277 0.06638 Rotational constants (GHZ): 2.76638 2.76638 1.38319 Zero-point vibrational energy 18543.4 (Joules/Mol) 4.43198 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.07 308.07 542.65 600.07 1350.83 (Kelvin) 1350.83 Zero-point correction= 0.007063 (Hartree/Particle) Thermal correction to Energy= 0.011692 Thermal correction to Enthalpy= 0.012636 Thermal correction to Gibbs Free Energy= -0.020916 Sum of electronic and zero-point Energies= -69.432218 Sum of electronic and thermal Energies= -69.427589 Sum of electronic and thermal Enthalpies= -69.426645 Sum of electronic and thermal Free Energies= -69.460197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.337 13.451 70.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.249 Vibrational 5.559 7.489 6.208 Vibration 1 0.644 1.819 2.008 Vibration 2 0.644 1.819 2.008 Vibration 3 0.748 1.519 1.051 Vibration 4 0.780 1.433 0.902 Q Log10(Q) Ln(Q) Total Bot 0.417313D+10 9.620461 22.151931 Total V=0 0.739816D+13 12.869124 29.632252 Vib (Bot) 0.191349D-02 -2.718174 -6.258826 Vib (Bot) 1 0.926060D+00 -0.033361 -0.076817 Vib (Bot) 2 0.926057D+00 -0.033362 -0.076820 Vib (Bot) 3 0.480331D+00 -0.318459 -0.733279 Vib (Bot) 4 0.421950D+00 -0.374739 -0.862868 Vib (V=0) 0.339226D+01 0.530489 1.221495 Vib (V=0) 1 0.155242D+01 0.191009 0.439815 Vib (V=0) 2 0.155242D+01 0.191008 0.439813 Vib (V=0) 3 0.119334D+01 0.076764 0.176755 Vib (V=0) 4 0.115425D+01 0.062300 0.143450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.444596D+05 4.647965 10.702336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 -0.000018486 0.000000000 3 17 -0.000016009 0.000009243 0.000000000 4 17 0.000016009 0.000009243 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018486 RMS 0.000009243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.31191 Y1 0.00000 0.31191 Z1 0.00000 0.00000 0.05364 X2 -0.01999 0.00000 0.00000 0.02281 Y2 0.00000 -0.18795 0.00000 0.00000 0.21153 Z2 0.00000 0.00000 -0.01788 0.00000 0.00000 X3 -0.14596 0.07273 0.00000 -0.00141 0.00397 Y3 0.07273 -0.06198 0.00000 0.01402 -0.01179 Z3 0.00000 0.00000 -0.01788 0.00000 0.00000 X4 -0.14596 -0.07273 0.00000 -0.00141 -0.00397 Y4 -0.07273 -0.06198 0.00000 -0.01402 -0.01179 Z4 0.00000 0.00000 -0.01788 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00597 X3 0.00000 0.16435 Y3 0.00000 -0.08172 0.06999 Z3 0.00595 0.00000 0.00000 0.00597 X4 0.00000 -0.01698 -0.00503 0.00000 0.16435 Y4 0.00000 0.00503 0.00378 0.00000 0.08172 Z4 0.00595 0.00000 0.00000 0.00595 0.00000 Y4 Z4 Y4 0.06999 Z4 0.00000 0.00597 Eigenvalues --- 0.05439 0.05439 0.07117 0.23019 0.49196 Eigenvalues --- 0.49196 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.72D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.52667 -0.00002 0.00000 -0.00008 -0.00008 3.52659 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.05419 -0.00002 0.00000 -0.00007 -0.00007 3.05412 Y3 -1.76334 0.00001 0.00000 0.00004 0.00004 -1.76330 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.05419 0.00002 0.00000 0.00007 0.00007 -3.05412 Y4 -1.76334 0.00001 0.00000 0.00004 0.00004 -1.76330 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-2.226845D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-06|Freq|RB3LYP|LANL2MB|B1Cl3|AAA207|10-Mar-2010|0|| # freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo)||BCl3 Vibrations ||0,1|B,0.,0.,0.|Cl,0.0000001073,1.866236,0.|Cl,1.6162077318,-0.933118 0929,0.|Cl,-1.6162078391,-0.9331179071,0.||Version=IA32W-G09RevA.02|St ate=1-A1'|HF=-69.4392812|RMSD=4.961e-009|RMSF=9.243e-006|ZeroPoint=0.0 070628|Thermal=0.0116918|Dipole=0.,0.,0.|DipoleDeriv=1.6233681,0.,0.,0 .,1.6233782,0.,0.,0.,0.6689568,-0.3025239,0.,0.,0.,-0.7797168,0.,0.,0. ,-0.2229869,-0.6604203,0.2066283,0.,0.2066289,-0.4218264,0.,0.,0.,-0.2 229859,-0.6604204,-0.2066283,0.,-0.2066289,-0.4218264,0.,0.,0.,-0.2229 859|Polar=31.8887259,0.,31.8883784,0.,0.,5.0954247|PG=D03H [O(B1),3C2( Cl1)]|NImag=0||0.31191327,0.,0.31191390,0.,0.,0.05363764,-0.01999420,0 .,0.,0.02281133,0.,-0.18794808,0.,0.00000001,0.21153059,0.,0.,-0.01787 929,0.,0.,0.00597087,-0.14595956,0.07272614,0.,-0.00140817,0.00396526, 0.,0.16435077,0.07272635,-0.06198280,0.,0.01401945,-0.01179165,0.,-0.0 8171784,0.06999115,0.,0.,-0.01787923,0.,0.,0.00595421,0.,0.,0.00597087 ,-0.14595958,-0.07272613,0.,-0.00140817,-0.00396527,0.,-0.01698339,-0. 00502709,0.,0.16435079,-0.07272634,-0.06198278,0.,-0.01401945,-0.01179 165,0.,0.00502709,0.00378357,0.,0.08171783,0.06999114,0.,0.,-0.0178792 3,0.,0.,0.00595421,0.,0.,0.00595421,0.,0.,0.00597087||0.,0.,0.,0.,0.00 001849,0.,0.00001601,-0.00000924,0.,-0.00001601,-0.00000924,0.|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 10 14:32:07 2010.